Prediction of Ambipolar Charge-Transport Characteristics in Three Co-crystals of TCNQ

• 作 者: RanYao;YiLiao;
• 机 构: Department of Chemistry,Capital Normal University,No.105,West San HuanNorth Road,Beijing,P.R,China,1
• 出 处: 中国化学会第29届学术年会
• 发表日期: 2014年期

　　The ambipolar charge-transport properties of three co-crystals,BZQ-TCNQ,PAN-TCNQ and PEN-TCNQ were estimated with density functional theory.The reorganization energies,electronic coupling and mobilities of both hole and electron were calculated for these co-crystals.The calculated results indicate that PAN-TCNQ may be potential ambipolar transport material because of its high and balanced hole/electron mobility.The conductive properties of PAN-TCNQ were also predicated from band structure calculation.The valence band and the conduction band disperse on the same direction and the dispersive values are comparable suggesting that the transfer integrals for holes and electrons are similar.